E3Docker 2.0

5

E3L067150

Internal ID: LIG001720

MGD Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/LIG001720/LIG001720.sdf

Basic Properties

Compound ID

E3L067150

Internal ID

LIG001720

Molecular formula

C23H30N4O4S

Molecular weight

458.584000

Exact mass

458.198776

XLogP

1.8572

TPSA

111.6300

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 1430.00000000 nM
8 activity record(s) imported

InChIKey

WGZJLQXDRGNUFL-AABGKKOBSA-N

SMILES

CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C

Aliases

5 (preferred) BDBM454902 (source_id) MolGlueDB:57 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P40337	VHL von Hippel-Lindau disease tumor suppressor	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454902	medium ; target=von Hippel-Lindau disease tumor suppressor; Cullin-2
P62877	RBX1;RNF75;ROC1 E3 ubiquitin-protein ligase RBX1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454902	medium ; target=Cullin-2
Q13617	CUL2 Cullin-2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM454902	medium ; target=Cullin-2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
MolGlueDB	MGDB57	Open	-
BindingDB	BDBM454902	Open	-	10.7270/Q2WD43MN; 10.7270/Q20K2DC4

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM454902	BDBM454902	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)C	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001720/LIG001720.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001720/LIG001720.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001720/LIG001720.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001720/LIG001720.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001720/LIG001720.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454902	IC50	4280 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454902	IC50	4280 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P62877 E3 ligase component	BindingDB:BDBM454902	IC50	1430 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454902	IC50	4280 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 P40337 E3 ligase component	BindingDB:BDBM454902	IC50	1430 nM	Low	DOI: 10.7270/Q20K2DC4	1
Cullin-2 Q13617 E3 ligase component	BindingDB:BDBM454902	IC50	1430 nM	Low	DOI: 10.7270/Q20K2DC4	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454902	IC50	4280 nM	Low	DOI: 10.7270/Q2WD43MN	1
von Hippel-Lindau disease tumor suppressor P40337 E3 ligase component	BindingDB:BDBM454902	IC50	1430 nM	Low	DOI: 10.7270/Q2WD43MN	1